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Science

1st Exa-scale system and Europe efforts in HPC

By Enric Gibert On May 30th 2022, the Top500 High-Performance Computing (HPC) list revealed the first exa-scale HPC system ever constructed: the

October 20, 2022 No Comments

Science

How do Neuronal Networks work?

By Enric Gibert In one of my trips to Boston, I found a very good introduction to neural networks and deep learning.

September 20, 2022 No Comments

Science

Chemical diversity: why is it important to study it?

By Giorgia Zaetta There are more than six hundred and seventy-five duodecillion possible chemical structures, but only a part of them, approximately

July 21, 2022 No Comments

Science

Quantum computing for drug discovery

By Ricardo Garcia The intersection of quantum computation and chemistry Many problems in chemistry have to do with quantum nature of electrons.

July 8, 2022 No Comments

Upgrades

New release of PharmScreen (2022.06)

PharmScreen 2022.06 has been released! This new version includes some new and cool features like: Library prefiltering based on molecular properties: now

June 28, 2022 No Comments

Science

How Genetic Algorithms work?

Sometimes, the solution space in search and optimization problems cannot be expressed as a tree / graph of options (see previous AI

May 18, 2022 No Comments

Partnerships

DyNAbind and Pharmacelera engage in a research collaboration to apply Artificial Intelligence to DNA-Encoded Library screening

DyNAbind and Pharmacelera are happy to announce a joint scientific collaboration in the fields of DNA-Encoded Libraries (DEL) and Artificial Intelligence (AI)

April 1, 2022 No Comments

Science

Artificial Intelligence: tree search algorithms

As we explained in our previous post, Artificial Intelligence (AI) is more than Machine Learning (ML). Artificial Intelligence (AI) techniques include algorithms

March 16, 2022 No Comments

Science

Artificial Intelligence is NOT Machine Learning

By Enric Gibert – Feb. 24, 2022 Although the concepts of Artificial Intelligence (AI) and Machine Learning (ML) are used interchangeably, they

February 24, 2022 No Comments

Science

AlphaFold: When Machine Learning meets Proteins

By Silvia Illa – Oct. 26, 2021 It’s been almost a year since DeepMind’s AlphaFold algorithm won the CASP14 (Critical Assessment of

October 26, 2021 No Comments

Partnerships

Collaboration with the Istituto Italiano di Tecnologia (IIT)

Istituto Italiano di Tecnologia (IIT) and Pharmacelera announce that they will collaborate in the field of drug discovery. In particular, the Ligand-based

October 21, 2021 No Comments

News

Mid 2021 Summary

The summer season has already started and, we would like to share with you what happened in Pharmacelera during the first half

July 20, 2021 No Comments

Scripts

The problem of selecting the best compounds

By Alessandro Deplano – Jan. 9, 2021 Preselecting the final compound after a virtual HTS campaign is not an easy task. Once

June 9, 2021 No Comments

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Science

Ligand-based methods as potential solutions to GPCR drug discovery limitations

By Giorgia Zaetta – May. 19, 2021 G protein-coupled receptors (GPCRs), also known as heptahelical or 7-transmembrane receptors, are the largest family

May 19, 2021 No Comments

Partnerships

Pharmacelera is pleased to announce a collaboration with Iktos in Artificial Intelligence supported Drug Discovery

Iktoswill apply Pharmacelera’s accurate Quantum-Mechanics (QM) hydrophobic molecular 3D descriptors via the software package PharmQSAR to develop Machine Learning (ML) predictors for

May 4, 2021 No Comments

Science

Computational Chemistry in Blood Brain Barrier penetration for CNS Drug Discovery

By Giorgia Zaetta – March. 9, 2021 The challenges of CNS Drug Discovery In the last decades, few clinically active drugs for brain disorders were identified, and many research projects have been abandoned because of drawbacks in the drug

March 9, 2021 No Comments

Learn more about what we are doing and where are we going. Read about our perspective on current topics related to science, pharma and innovation.

Recent posts

1st Exa-scale system and Europe efforts in HPC

How do Neuronal Networks work?

Chemical diversity: why is it important to study it?

Quantum computing for drug discovery

New release of PharmScreen (2022.06)

How Genetic Algorithms work?

DyNAbind and Pharmacelera engage in a research collaboration to apply Artificial Intelligence to DNA-Encoded Library screening

Artificial Intelligence: tree search algorithms

Artificial Intelligence is NOT Machine Learning

AlphaFold: When Machine Learning meets Proteins

Collaboration with the Istituto Italiano di Tecnologia (IIT)

Mid 2021 Summary

The problem of selecting the best compounds

Ligand-based methods as potential solutions to GPCR drug discovery limitations

Pharmacelera is pleased to announce a collaboration with Iktos in Artificial Intelligence supported Drug Discovery

Computational Chemistry in Blood Brain Barrier penetration for CNS Drug Discovery

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